HMDB0094660 RDKit 3D Diethyl phthalic acid 30 30 0 0 0 0 0 0 0 0999 V2000 -4.7193 1.4217 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 1.7539 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 0.5808 0.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 0.5348 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 1.5733 0.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.6996 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 -1.7988 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 -2.9916 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 -3.1948 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 -2.1427 -1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7392 -0.8914 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 0.1458 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 1.2988 0.0912 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -0.2005 -0.5687 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 0.7550 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 1.1795 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3094 2.3378 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0338 1.1495 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9234 0.6403 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 2.5115 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 2.1123 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -1.6368 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6968 -3.8040 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6862 -4.1603 -1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 -2.2947 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 1.6363 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 0.3276 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 0.3211 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 2.0571 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 1.4780 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 11 6 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 20 1 0 2 21 1 0 7 22 1 0 8 23 1 0 9 24 1 0 10 25 1 0 15 26 1 0 15 27 1 0 16 28 1 0 16 29 1 0 16 30 1 0 M END